5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one

C100H99Cl2N13O13 — CID 160877673

IUPAC5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)C(N)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4cc(Cl)ccc4N)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(-n5ccnc5)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(N5CCOCC5)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H29N3O4.C26H24N4O3.C24H24ClN3O3.C23H22ClN3O3/c1-18-2-10-24(26(32)28-18)30-17-21-16-19(3-9-23(21)27(30)33)4-11-25(31)20-5-7-22(8-6-20)29-12-14-34-15-13-29;1-17-2-10-23(25(32)28-17)30-15-20-14-18(3-9-22(20)26(30)33)4-11-24(31)19-5-7-21(8-6-19)29-13-12-27-16-29;1-14-2-10-20(23(30)27-14)28-13-17-12-15(3-9-19(17)24(28)31)4-11-21(29)22(26)16-5-7-18(25)8-6-16;1-13-2-8-20(22(29)26-13)27-12-15-10-14(3-6-17(15)23(27)30)4-9-21(28)18-11-16(24)5-7-19(18)25/h3,5-9,16,24H,1-2,4,10-15,17H2,(H,28,32);3,5-9,12-14,16,23H,1-2,4,10-11,15H2,(H,28,32);3,5-9,12,20,22H,1-2,4,10-11,13,26H2,(H,27,30);3,5-7,10-11,20H,1-2,4,8-9,12,25H2,(H,26,29)
InChIKeySMPOHBSZUGLVQN-UHFFFAOYSA-N
MW1761.88 g/mol
LogP13.30
Rot. Bonds23

About 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one

5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one (PubChem CID 160877673) has the molecular formula C100H99Cl2N13O13 and a molecular weight of 1761.88 g/mol. Its IUPAC name is 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one
PubChem CID160877673
Molecular FormulaC100H99Cl2N13O13
Molecular Weight1761.88 g/mol
Exact Mass1759.69
IUPAC Name5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)C(N)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4cc(Cl)ccc4N)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(-n5ccnc5)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(N5CCOCC5)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H29N3O4.C26H24N4O3.C24H24ClN3O3.C23H22ClN3O3/c1-18-2-10-24(26(32)28-18)30-17-21-16-19(3-9-23(21)27(30)33)4-11-25(31)20-5-7-22(8-6-20)29-12-14-34-15-13-29;1-17-2-10-23(25(32)28-17)30-15-20-14-18(3-9-22(20)26(30)33)4-11-24(31)19-5-7-21(8-6-19)29-13-12-27-16-29;1-14-2-10-20(23(30)27-14)28-13-17-12-15(3-9-19(17)24(28)31)4-11-21(29)22(26)16-5-7-18(25)8-6-16;1-13-2-8-20(22(29)26-13)27-12-15-10-14(3-6-17(15)23(27)30)4-9-21(28)18-11-16(24)5-7-19(18)25/h3,5-9,16,24H,1-2,4,10-15,17H2,(H,28,32);3,5-9,12-14,16,23H,1-2,4,10-11,15H2,(H,28,32);3,5-9,12,20,22H,1-2,4,10-11,13,26H2,(H,27,30);3,5-7,10-11,20H,1-2,4,8-9,12,25H2,(H,26,29)
InChIKeySMPOHBSZUGLVQN-UHFFFAOYSA-N
XLogP13.30
TPSA348.25 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001761.88
LogP ≤ 513.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one
CID 148524226
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]cyclohexane-1-carboxamide
CID 158644809
5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158701068
3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174200992
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155339091
3-[6-[4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159828659
5-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;tris(5-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one);bis(5-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one)
CID 158132048
4-[6-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157173476
5-[3-(2-chlorophenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(3-chlorophenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one
CID 157327479
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one (CID 160877673) is 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCC(=O)C(N)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4cc(Cl)ccc4N)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(-n5ccnc5)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(N5CCOCC5)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one?
The InChIKey is SMPOHBSZUGLVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4.C26H24N4O3.C24H24ClN3O3.C23H22ClN3O3/c1-18-2-10-24(26(32)28-18)30-17-21-16-19(3-9-23(21)27(30)33)4-11-25(31)20-5-7-22(8-6-20)29-12-14-34-15-13-29;1-17-2-10-23(25(32)28-17)30-15-20-14-18(3-9-22(20)26(30)33)4-11-24(31)19-5-7-21(8-6-19)29-13-12-27-16-29;1-14-2-10-20(23(30)27-14)28-13-17-12-15(3-9-19(17)24(28)31)4-11-21(29)22(26)16-5-7-18(25)8-6-16;1-13-2-8-20(22(29)26-13)27-12-15-10-14(3-6-17(15)23(27)30)4-9-21(28)18-11-16(24)5-7-19(18)25/h3,5-9,16,24H,1-2,4,10-15,17H2,(H,28,32);3,5-9,12-14,16,23H,1-2,4,10-11,15H2,(H,28,32);3,5-9,12,20,22H,1-2,4,10-11,13,26H2,(H,27,30);3,5-7,10-11,20H,1-2,4,8-9,12,25H2,(H,26,29).
What are the key properties of 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one?
5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one has a molecular weight of 1761.88 g/mol, XLogP of 13.30, 23 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 160877673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).